(4E)-12-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-[(3,4-dimethoxyphenyl)methylidene]-3,10-dioxa-12-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-5-one

• ChemBase ID: 221734
• Molecular Formular: C29H34N2O5
• Molecular Mass: 490.59066
• Monoisotopic Mass: 490.2467722
• SMILES: c12c3c(OCN(C3)C[C@H]3[C@@H]4N(CCC3)CCCC4)ccc2C(=O)/C(=C\c2cc(c(cc2)OC)OC)/O1
• Canonical SMILES: COc1cc(ccc1OC)/C=C\1/Oc2c(C1=O)ccc1c2CN(CO1)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C29H34N2O5/c1-33-25-10-8-19(14-26(25)34-2)15-27-28(32)21-9-11-24-22(29(21)36-27)17-30(18-35-24)16-20-6-5-13-31-12-4-3-7-23(20)31/h8-11,14-15,20,23H,3-7,12-13,16-18H2,1-2H3/b27-15+/t20-,23+/m0/s1
• InChIKey: XZDDNTAMAUXQTH-VPDZJZAGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-12-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-[(3,4-dimethoxyphenyl)methylidene]-3,10-dioxa-12-azatricyclo[7.4.0.0^2,^6]trideca-1,6,8-trien-5-one
• IUPAC Traditional name: (4E)-12-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-[(3,4-dimethoxyphenyl)methylidene]-3,10-dioxa-12-azatricyclo[7.4.0.0^2,^6]trideca-1,6,8-trien-5-one

Database IDs

• PubChem SID: 164277644
• PubChem CID: 29148104

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.81605494
• LogD (pH = 7.4): 2.383732
• Log P: 4.0483303
• Molar Refractivity: 139.8016 cm^3
• Polarizability: 53.942604 Å^3
• Polar Surface Area: 60.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds